[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol

C14H12BFO2 — CID 59855526

IUPAC[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol
SMILESOCc1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C14H12BFO2/c16-13-4-5-14-11(7-13)9-18-15(14)12-3-1-2-10(6-12)8-17/h1-7,17H,8-9H2
InChIKeyNAVMPNYRWKJAGG-UHFFFAOYSA-N
MW242.06 g/mol
LogP0.95
Rot. Bonds2

About [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol

[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol (PubChem CID 59855526) has the molecular formula C14H12BFO2 and a molecular weight of 242.06 g/mol. Its IUPAC name is [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol
PubChem CID59855526
Molecular FormulaC14H12BFO2
Molecular Weight242.06 g/mol
Exact Mass242.09
IUPAC Name[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol
SMILESOCc1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C14H12BFO2/c16-13-4-5-14-11(7-13)9-18-15(14)12-3-1-2-10(6-12)8-17/h1-7,17H,8-9H2
InChIKeyNAVMPNYRWKJAGG-UHFFFAOYSA-N
XLogP0.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine
CID 11424997
5-fluoro-1-(furan-3-yl)-3H-2,1-benzoxaborole
CID 11845746
1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole
CID 59008805
1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole
CID 24831026
5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole
CID 24831187
[3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]phenyl]methanol
CID 66359946
5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
CID 159108959
[3-[[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]phenyl]methanol
CID 107230638
(1-methyl-3H-2,1-benzoxaborol-6-yl)methanol
CID 146884186
1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone
CID 162151601
2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol
CID 59855523
[3-(3-fluorophenoxy)phenyl]methanol
CID 13255235

Frequently Asked Questions

What is the IUPAC name of [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol?
The IUPAC name of [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol (CID 59855526) is [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol.
What is the SMILES notation for [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol?
The canonical SMILES for [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol is OCc1cccc(B2OCc3cc(F)ccc32)c1.
What is the InChIKey of [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol?
The InChIKey is NAVMPNYRWKJAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BFO2/c16-13-4-5-14-11(7-13)9-18-15(14)12-3-1-2-10(6-12)8-17/h1-7,17H,8-9H2.
What are the key properties of [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol?
[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol has a molecular weight of 242.06 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol is sourced from PubChem (CID 59855526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).